GENERAL INFO

Title: 000017995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 31 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1173.88289833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2576 0.5536 0.9703 2.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0078 -157.6500 -156.6580 0.9079 1.1814 4.4110

JOB |

Energies

Energy Value Units
SCF Done: -1173.88283926 Eh
Zero-point correction 0.488388 Eh
Thermal correction to Energy 0.517026 Eh
Thermal correction to Enthalpy 0.517970 Eh
Thermal correction to Gibbs Free Energy 0.426241 Eh
Sum of electronic and zero-point Energies -1173.394451 Eh
Sum of electronic and thermal Energies -1173.365813 Eh
Sum of electronic and thermal Enthalpies -1173.364869 Eh
Sum of electronic and thermal Free Energies -1173.456599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4859 0.2409 0.3296 2.5192

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8798 -156.9232 -154.4448 -3.6820 0.2195 -5.0458

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